4-{[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 331806
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H23N3O2/c1-12-4-5-16-15(10-12)13(2)18(23-16)19-20-17(21-24-19)11-14-6-8-22(3)9-7-14/h4-5,10,14H,6-9,11H2,1-3H3
• InChIKey: YOFYYQKPKHCBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95464504
• LogD (pH = 7.4): 2.6642375
• Log P: 4.1231804
• 摩尔折射率: 105.5025 cm^3
• 极化性: 37.259785 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.84
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 3